PubChemLite - Kuwanol e (C39H38O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O

InChI

InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+

InChIKey

HGFWVFTZYRJFRI-AATRIKPKSA-N

Compound name

[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	651.25888	258.5
[M+Na]+	673.24082	260.2
[M-H]-	649.24432	264.0
[M+NH4]+	668.28542	253.0
[M+K]+	689.21476	255.8
[M+H-H2O]+	633.24886	246.5
[M+HCOO]-	695.24980	261.9
[M+CH3COO]-	709.26545	265.6
[M+Na-2H]-	671.22627	245.9
[M]+	650.25105	255.6
[M]-	650.25215	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.25888

258.5

[M+Na]+

673.24082

260.2

[M-H]-

649.24432

264.0

[M+NH4]+

668.28542

253.0

[M+K]+

689.21476

255.8

[M+H-H2O]+

633.24886

246.5

[M+HCOO]-

695.24980

261.9

[M+CH3COO]-

709.26545

265.6

[M+Na-2H]-

671.22627

245.9

[M]+

650.25105

255.6

[M]-

650.25215

255.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Kuwanol e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe